| SpectraBase Compound ID | 6N0xR1IcsuV |
|---|---|
| InChI | InChI=1S/C40H76O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-49-26-29(52-32(42)23-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h29-31,33-41,43-48H,3-28H2,1-2H3 |
| InChIKey | FDZMIRRENAMFHQ-UHFFFAOYNA-N |
| Mol Weight | 781.0 g/mol |
| Molecular Formula | C40H76O14 |
| Exact Mass | 780.523507 g/mol |
Mass Spectrum (LC)
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| SpectraBase Spectrum ID | HDeLNTho1in |
|---|---|
| Name | DGDG O-21:0_4:0 |
| Classification | Glycerolipids [GL] |
| Comments | Ether-linked digalactosyldiacylglycerol |
| Copyright | Copyright © 2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 780.523507113 u |
| Formula | C40H76O14 |
| InChI | InChI=1S/C40H76O14/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-49-26-29(52-32(42)23-4-2)27-50-39-38(48)36(46)34(44)31(54-39)28-51-40-37(47)35(45)33(43)30(25-41)53-40/h29-31,33-41,43-48H,3-28H2,1-2H3 |
| InChIKey | FDZMIRRENAMFHQ-UHFFFAOYNA-N |
| Ion Polarity | N |
| Literature Reference | Tsugawa, H.; Ikeda, K.; Takahashi, M.; Satoh, A.; Mori, Y.; Uchino, H.; Okahashi, N.; Yamada, Y.; Tada, I.; Bonini, P.; Higashi, Y.; Okazaki, Y.; Zhou, Z.; Zhu, Z.-J.; Koelmel, J.; Cajka, T.; Fiehn, O.; Saito, K.; Arita, M.; Arita, M. A Lipidome Atlas in MS-DIAL 4. Nature Biotechnology 2020, 38 (10), 1159–1163. |
| Literature Reference DOI | https://doi.org/10.1038/s41587-020-0531-2 |
| Precursor Ion | [M+CH3COO]- |
| SMILES | CCCCCCCCCCCCCCCCCCCCCOCC(COC1OC(COC2OC(CO)C(O)C(O)C2O)C(O)C(O)C1O)OC(=O)CCC |
| Sample Comments | theoretical MS2 created from the information of SCIEX 5600 and 6600 with 45CE +-15CES |